Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141
文献类型：期刊论文
| 作者 | Gao XF(高兴发) ; Yuan H(袁慧); Chen ZL(陈振玲); Zhao YL(赵宇亮); Gao, XF; Yuan, H; Chen, ZL; Zhao, YL
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| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2004 |
| 卷号 | 25期号:16页码:2023-2030 |
| 关键词 | C-141 calculations B3LYP structures stabilities |
| 通讯作者 | Chinese Acad Sci, Inst High Energy Phys, Lab Nanoscale Mat & Related Bioenvironm Hlth Sci, Beijing 100039, Peoples R China |
| 英文摘要 | The possible isomers of a newly synthesized C-141 molecule are calculated using NINDO, AMI, PM3, B3LYP/3-21G, and B3LYP/6-31G(d) methods. The geometry optimizations showed that the isomer 8-8 has the lowest total energy in all 64 possible structures of C-130. Unlike those of C-130, C-140 etc., the C-141 8-8 shows a new structure: two C-70 side cages open [6.6] ring junctions located at the equator (instead of cap) area to create new chemical bonds for the bridge atom. Theoretical measurements of the average length of the long and short axes of C-70 side cages in the C-141. molecule reveal that when two C-70 cages are connected with each other at the equators, their geometric shapes become more spherical compared with the pristine C-70 this leads to a reduction of the molecular polarizability. Analysis of the local and global strain indicates that the global strain of C-70 monomer in the C-141 8-8 is greatly reduced compared to the pristine C-70. The stable C-70 derivatives that are formed with reacted C-C bonds in the equator area may put new insights into fullerene chemistry, in particular, for C-70 to react with a large molecule. The results are discussed together with the experimental data. |
| 学科主题 | Chemistry |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 原文出处 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000224922500008 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/239623]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Gao XF,Yuan H,Chen ZL,et al. Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2004,25(16):2023-2030. |
| APA | 高兴发.,袁慧.,陈振玲.,赵宇亮.,Gao, XF.,...&Zhao, YL.(2004).Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141.JOURNAL OF COMPUTATIONAL CHEMISTRY,25(16),2023-2030. |
| MLA | 高兴发,et al."Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C-141".JOURNAL OF COMPUTATIONAL CHEMISTRY 25.16(2004):2023-2030. |
入库方式： OAI收割
来源：高能物理研究所
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